2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline

C19H26N2O4 — CID 91007608

IUPAC2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1.Nc1ccc(C(=O)OCC(O)CO)cc1
InChIInChI=1S/C10H13NO4.C9H13N/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12;1-8-4-6-9(7-5-8)10(2)3/h1-4,9,12-13H,5-6,11H2;4-7H,1-3H3
InChIKeyYMRNXKYDWIEFKK-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.84
Rot. Bonds5

About 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline

2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline (PubChem CID 91007608) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
PubChem CID91007608
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline
SMILESCc1ccc(N(C)C)cc1.Nc1ccc(C(=O)OCC(O)CO)cc1
InChIInChI=1S/C10H13NO4.C9H13N/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12;1-8-4-6-9(7-5-8)10(2)3/h1-4,9,12-13H,5-6,11H2;4-7H,1-3H3
InChIKeyYMRNXKYDWIEFKK-UHFFFAOYSA-N
XLogP1.84
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] 4-aminobenzoate
CID 101131908
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
ethane;(2-hydroxy-3-methoxypropyl) 4-aminobenzoate
CID 168916460
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
2-methylpropyl 4-aminobenzoate
CID 23616374
2,3,4,5,6-pentakis[[4-(dimethylamino)benzoyl]oxy]hexyl 4-(dimethylamino)benzoate
CID 156726688
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
[4-hydroxy-2-(2-hydroxyethyl)butyl] 4-methylbenzoate
CID 54379511
ethyl 4-aminobenzoate
CID 2337
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
2,2-bis(diethylamino)ethyl 4-aminobenzoate
CID 175218250

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline?
The IUPAC name of 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline (CID 91007608) is 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline.
What is the SMILES notation for 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline?
The canonical SMILES for 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline is Cc1ccc(N(C)C)cc1.Nc1ccc(C(=O)OCC(O)CO)cc1.
What is the InChIKey of 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline?
The InChIKey is YMRNXKYDWIEFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.C9H13N/c11-8-3-1-7(2-4-8)10(14)15-6-9(13)5-12;1-8-4-6-9(7-5-8)10(2)3/h1-4,9,12-13H,5-6,11H2;4-7H,1-3H3.
What are the key properties of 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline?
2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline has a molecular weight of 346.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-aminobenzoate;N,N,4-trimethylaniline is sourced from PubChem (CID 91007608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).